N-methyl-4-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide

C20H34N4O — CID 111204588

IUPACN-methyl-4-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCCCCCCC(C)C)NCc1ccc(C(=O)NC)cc1
InChIInChI=1S/C20H34N4O/c1-16(2)9-7-5-6-8-14-23-20(22-4)24-15-17-10-12-18(13-11-17)19(25)21-3/h10-13,16H,5-9,14-15H2,1-4H3,(H,21,25)(H2,22,23,24)
InChIKeyGFETUQLJMQNDDI-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.32
Rot. Bonds10

About N-methyl-4-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide

N-methyl-4-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide (PubChem CID 111204588) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is N-methyl-4-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide
PubChem CID111204588
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC NameN-methyl-4-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCCCCCCC(C)C)NCc1ccc(C(=O)NC)cc1
InChIInChI=1S/C20H34N4O/c1-16(2)9-7-5-6-8-14-23-20(22-4)24-15-17-10-12-18(13-11-17)19(25)21-3/h10-13,16H,5-9,14-15H2,1-4H3,(H,21,25)(H2,22,23,24)
InChIKeyGFETUQLJMQNDDI-UHFFFAOYSA-N
XLogP3.32
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110976961
N-butyl-4-[[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111943456
4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110973133
4-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111691529
2-methyl-1-(7-methyloctyl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111204848
N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide
CID 111125420
2-methyl-1-(5-methylhexyl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111579997
N-butan-2-yl-4-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110977787
N-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 111161911
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111579584
4-[[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111892009
3-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111204827

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-methyl-4-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide (CID 111204588) is N-methyl-4-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-methyl-4-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-methyl-4-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide is C/N=C(\NCCCCCCC(C)C)NCc1ccc(C(=O)NC)cc1.
What is the InChIKey of N-methyl-4-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide?
The InChIKey is GFETUQLJMQNDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-16(2)9-7-5-6-8-14-23-20(22-4)24-15-17-10-12-18(13-11-17)19(25)21-3/h10-13,16H,5-9,14-15H2,1-4H3,(H,21,25)(H2,22,23,24).
What are the key properties of N-methyl-4-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide?
N-methyl-4-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide has a molecular weight of 346.52 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111204588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).